CID 3046083

61520-46-5

Structural Information

Molecular Formula
C38H43NO4
SMILES
C[C@@](CCC1=CC=CC=C1)([C@H]2CC34C=C[C@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OCCC8=CC=CC=C8)O5)C)OC)O
InChI
InChI=1S/C38H43NO4/c1-35(40,18-16-26-10-6-4-7-11-26)30-25-36-19-20-38(30,41-3)34-37(36)21-22-39(2)31(36)24-28-14-15-29(33(43-34)32(28)37)42-23-17-27-12-8-5-9-13-27/h4-15,19-20,30-31,34,40H,16-18,21-25H2,1-3H3/t30-,31-,34-,35-,36?,37+,38+/m1/s1
InChIKey
ONYVGBYAAACXEK-SMKXXPDZSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-15-methoxy-5-methyl-11-(2-phenylethoxy)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3192 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32648 230.5
[M+Na]+ 600.30842 230.1
[M-H]- 576.31192 233.2
[M+NH4]+ 595.35302 242.5
[M+K]+ 616.28236 224.7
[M+H-H2O]+ 560.31646 211.6
[M+HCOO]- 622.31740 226.8
[M+CH3COO]- 636.33305 232.1
[M+Na-2H]- 598.29387 234.1
[M]+ 577.31865 233.0
[M]- 577.31975 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.